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NANOSIN-ZINC00754680

 MMsINC code: MMs02193048
Type: Neutral
Formula: C22H27NO3
SMILES:   OC(=O)c1cc(NC(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)ccc1
InChI:   InChI=1/C22H27NO3/c1-21(2,3)16-10-15(11-17(13-16)22(4,5)6)19(24)23-18-9-7-8-14(12-18)20(25)26/h7-13H,1-6H3,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -7.36343  SlogP: 5.2321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687995  Sterimol/B1: 2.37834  Sterimol/B2: 3.38115  Sterimol/B3: 4.31455
  Sterimol/B4: 9.7381  Sterimol/L: 15.5468 
 
 Surface and Volume Properties
  Accessible surface: 636.294  Positive charged surface: 392.404  Negative charged surface: 243.89  Volume: 362.75
  Hydrophobic surface: 406.9  Hydrophilic surface: 229.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02193049
NANOSIN-ZINC00754680